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Sr4CoN4

Alexandria ALEX

Alex-ID: agm005288646 · Space group: P-1 (#2)

Basic Information

Formula
Sr4CoN4
Alex-ID
agm005288646
Elements
3
Sites
18
Space group
P-1 (#2)
Crystal system
triclinic
Volume
321.52
ų
Cell a
6.4459
Å
Cell b
6.5975
Å
Cell c
8.6545
Å
α angle
74.04
°
β angle
82.41
°
γ angle
65.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr4CoN4
Sr
8.00 · 44.4%
Co
2.00 · 11.1%
N
8.00 · 44.4%

Energy & Stability

Energy above hull
0.1571
eV/atom
Formation energy
-0.5332
eV/atom
Corrected total energy
-100.9807
eV
Raw total energy
-100.9807
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0343
eV
DOS at Fermi level
7.8713
Total magnetisation
0.0029
μB

Additional Information

Prototype ID

AB4C4_13_spg2

Decomposition

Sr8Co3N8 SrN

Computed at

2023-05-07 15:31:37.397363

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005288646).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005288646
data_agm005288646
_cell_length_a     6.44590
_cell_length_b     6.59750
_cell_length_c     8.65447
_cell_angle_alpha  74.03648
_cell_angle_beta   82.41292
_cell_angle_gamma  65.33890
_cell_volume       321.51687
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Sr1 Sr 0.83599 0.59074 0.14166 1.00000
  Sr2 Sr 0.16401 0.40926 0.85834 1.00000
  Sr3 Sr 0.70291 0.21478 0.95967 1.00000
  Sr4 Sr 0.29709 0.78522 0.04033 1.00000
  Sr5 Sr 0.73267 0.50929 0.56567 1.00000
  Sr6 Sr 0.26733 0.49071 0.43433 1.00000
  Sr7 Sr 0.23722 0.93756 0.62593 1.00000
  Sr8 Sr 0.76278 0.06244 0.37407 1.00000
  Co1 Co 0.75911 0.86339 0.74866 1.00000
  Co2 Co 0.24089 0.13661 0.25134 1.00000
  N1 N 0.97038 0.72403 0.59986 1.00000
  N2 N 0.02962 0.27597 0.40014 1.00000
  N3 N 0.96974 0.84282 0.88302 1.00000
  N4 N 0.03026 0.15718 0.11698 1.00000
  N5 N 0.65672 0.63843 0.84397 1.00000
  N6 N 0.34328 0.36157 0.15603 1.00000
  N7 N 0.45774 0.84292 0.32805 1.00000
  N8 N 0.54226 0.15708 0.67195 1.00000
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